3-cyclopropyl-5-(4,5-dimethylthiophen-2-yl)-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 607219
• 分子式: C13H17N3S
• 平均质量: 247.35918
• 单一同位素质量: 247.11431856
• SMILES: c1(nc(nn1CC)C1CC1)c1sc(c(c1)C)C
• Canonical SMILES: CCn1nc(nc1c1sc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C13H17N3S/c1-4-16-13(11-7-8(2)9(3)17-11)14-12(15-16)10-5-6-10/h7,10H,4-6H2,1-3H3
• InChIKey: HKCXQMTUDZJODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(4,5-dimethylthiophen-2-yl)-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(4,5-dimethylthiophen-2-yl)-1-ethyl-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(4,5-dimethyl-2-thienyl)-1-ethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.114309
• LogD (pH = 7.4): 4.114321
• Log P: 4.114321
• 摩尔折射率: 92.9967 cm^3
• 极化性: 27.02546 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.45
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3